#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/68/4506832.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4506832
loop_
_publ_author_name
'Lekin, Kristina'
'Leitch, Alicea A.'
'Tse, John S.'
'Bao, Xuezhao'
'Secco, Richard A.'
'Desgreniers, Serge'
'Ohishi, Yasuo'
'Oakley, Richard T.'
_publ_section_title
;
 A Pressure Induced Structural Dichotomy in Isostructural
 Bis-1,2,3-thiaselenazolyl Radical Dimers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4676
_journal_paper_doi               10.1021/cg3009255
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C6 H3 F N3 S2 Se2'
_chemical_formula_sum            'C6 H3 F N3 S2 Se2'
_chemical_formula_weight         358.15
_chemical_name_common            FBPTSMe
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 84.851(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.59910(17)
_cell_length_b                   13.88062(35)
_cell_length_c                   14.5372(15)
_cell_measurement_temperature    293(2)
_cell_volume                     723.32(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'SPring-8 BL10XU'
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.51446
_diffrn_source                   synchrotron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.289
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        25.61
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2462
_pd_phase_name
'from C:/gsas/MyWork/FBPTSMe_008/rto_fbptsme_008_isociffed.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        25.6102
_pd_proc_2theta_range_min        1.0002
_pd_proc_info_datetime           2011-12-07T11:55:21
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    15476.2     2:    9230.32     3:   -221.604     4:   -194.843    
      5:   -157.745     6:   -21.6212     7:    44.3159     8:   -68.7502    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0117
_pd_proc_ls_prof_wR_expected     0.0076
_pd_proc_ls_prof_wR_factor       0.0169
_pd_proc_number_of_points        2462
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.24
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08383
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.692
_reflns_d_resolution_low         7.239
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -7
_reflns_number_total             151
_cod_data_source_file            cg3009255_si_004.cif
_cod_data_source_block           FBPTSMe_8.40GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (19
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (29 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        723.31(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506832
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Se Se1 -0.42335 -0.02858 0.38931 1.0 Uiso 0.025 4
Se Se2 0.59364 0.4664 0.41934 1.0 Uiso 0.025 4
S S1 -0.11893 0.02994 0.26069 1.0 Uiso 0.025 4
S S2 0.70219 0.36076 0.25876 1.0 Uiso 0.025 4
N N1 -0.29786 0.07496 0.45716 1.0 Uiso 0.025 4
N N2 0.00966 0.22283 0.45641 1.0 Uiso 0.025 4
N N3 0.30921 0.3688 0.46381 1.0 Uiso 0.025 4
C C1 0.02797 0.13197 0.31475 1.0 Uiso 0.025 4
C C2 -0.09605 0.14085 0.41194 1.0 Uiso 0.025 4
C C3 0.2415 0.29519 0.41286 1.0 Uiso 0.025 4
C C4 0.37592 0.28 0.31542 1.0 Uiso 0.025 4
C C5 0.24961 0.2002 0.26969 1.0 Uiso 0.025 4
C C6 -0.12445 0.23762 0.55404 1.0 Uiso 0.025 4
H H6A -0.02407 0.29669 0.57559 1.0 Uiso 0.025 4
H H6B -0.04508 0.18492 0.59028 1.0 Uiso 0.025 4
H H6C -0.39219 0.24096 0.56004 1.0 Uiso 0.025 4
F F1 0.34876 0.18973 0.17839 1.0 Uiso 0.025 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Se 8.0 0.000 0.000 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430
43.8163 2.84090 International_Tables_Vol_C
S 8.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
N 12.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 24.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 12.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
F 4.0 0.000 0.000 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430
26.1476 0.27760 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Se1 N1 92.263 1_555 1_555 n
Se2 Se2 N3 81.329 -1_666 1_555 n
Se1 S1 C1 93.702 1_555 1_555 n
Se1 N1 C2 115.646 1_555 1_555 n
C2 N2 C3 123.449 1_555 1_555 n
C2 N2 C6 119.1254 1_555 1_555 n
C3 N2 C6 117.424 1_555 1_555 n
Se2 N3 C3 121.473 1_555 1_555 n
S1 C1 C2 115.7194 1_555 1_555 n
S1 C1 C5 122.675 1_555 1_555 n
C2 C1 C5 121.6031 1_555 1_555 n
N1 C2 N2 120.369 1_555 1_555 n
N1 C2 C1 122.6478 1_555 1_555 n
N2 C2 C1 116.9827 1_555 1_555 n
N2 C3 N3 115.844 1_555 1_555 n
N2 C3 C4 117.262 1_555 1_555 n
N3 C3 C4 126.8905 1_555 1_555 n
S2 C4 C3 120.270 1_555 1_555 n
S2 C4 C5 120.905 1_555 1_555 n
C3 C4 C5 118.8062 1_555 1_555 n
C1 C5 C4 121.674 1_555 1_555 n
C1 C5 F1 119.183 1_555 1_555 n
C4 C5 F1 119.1438 1_555 1_555 n
N2 C6 H6C 109.492 1_555 1_555 n
N2 C6 H6A 109.4755 1_555 1_555 n
N2 C6 H6B 109.570 1_555 1_555 n
H6C C6 H6A 109.4479 1_555 1_555 n
H6C C6 H6B 109.4146 1_555 1_555 n
H6A C6 H6B 109.427 1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 S1 2.23351 1_555 n
Se1 N1 1.82274 1_555 n
Se2 S2 2.75471 1_555 n
Se2 N3 1.78393 1_555 n
S1 C1 1.72553 1_555 n
S2 C4 1.77211 1_555 n
N1 C2 1.30785 1_555 n
N2 C2 1.37903 1_555 n
N2 C3 1.41812 1_555 n
N2 C6 1.47189 1_555 n
N3 C3 1.29783 1_555 n
C1 C2 1.44825 1_555 n
C1 C5 1.36696 1_555 n
C3 C4 1.47037 1_555 n
C4 C5 1.38917 1_555 n
C5 F1 1.35093 1_555 n
C6 H6C 0.96085 1_555 n
C6 H6A 0.959820 1_555 n
C6 H6B 0.95983 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1117.0 0.0 16013.71289 .
1116.0 0.0 15884.91211 .
1124.0 0.0 15757.30664 .
1132.0 0.0 15630.89063 .
1147.0 0.0 15505.65332 .
1142.0 0.0 15381.58887 .
1134.0 0.0 15258.68457 .
1129.0 0.0 15136.93848 .
1135.0 0.0 15016.34180 .
1138.0 0.0 14896.89063 .
1148.0 0.0 14778.57031 .
1154.0 0.0 14661.37793 .
1153.0 0.0 14545.30371 .
1148.0 0.0 14430.34473 .
1151.0 0.0 14316.49023 .
1157.0 0.0 14203.73242 .
1161.0 0.0 14092.06543 .
1159.0 0.0 13981.48242 .
1162.0 0.0 13871.97363 .
1174.0 0.0 13763.53613 .
1176.0 0.0 13656.16016 .
1185.0 0.0 13549.83887 .
1188.0 0.0 13444.56641 .
1186.0 0.0 13340.33691 .
1188.0 0.0 13237.13867 .
1192.0 0.0 13134.96777 .
1203.0 0.0 13033.81836 .
1207.0 0.0 12933.68359 .
1208.0 0.0 12834.55469 .
1214.0 0.0 12736.42676 .
1223.0 0.0 12639.29199 .
1214.0 0.0 12543.14355 .
1222.0 0.0 12447.97266 .
1218.0 0.0 12353.77637 .
1223.0 0.0 12260.54883 .
1231.0 0.0 12168.28027 .
1242.0 0.0 12076.96484 .
1248.0 0.0 11986.59766 .
1255.0 0.0 11897.17090 .
1260.0 0.0 11808.67773 .
1266.0 0.0 11721.11230 .
1267.0 0.0 11634.46875 .
1268.0 0.0 11548.74219 .
1279.0 0.0 11463.92383 .
1277.0 0.0 11380.00586 .
1275.0 0.0 11296.98438 .
1282.0 0.0 11214.85547 .
1285.0 0.0 11133.60840 .
1285.0 0.0 11053.24023 .
1285.0 0.0 10973.74316 .
1294.0 0.0 10895.11328 .
1304.0 0.0 10817.34277 .
1311.0 0.0 10740.42383 .
1314.0 0.0 10664.35449 .
1322.0 0.0 10589.12500 .
1329.0 0.0 10514.73145 .
1338.0 0.0 10441.16797 .
1335.0 0.0 10368.42773 .
1333.0 0.0 10296.50684 .
1334.0 0.0 10225.39746 .
1346.0 0.0 10155.09473 .
1352.0 0.0 10085.59375 .
1366.0 0.0 10016.88574 .
1370.0 0.0 9948.96973 .
1367.0 0.0 9881.83496 .
1376.0 0.0 9815.48047 .
1387.0 0.0 9749.89746 .
1388.0 0.0 9685.08008 .
1398.0 0.0 9621.02637 .
1404.0 0.0 9557.72559 .
1408.0 0.0 9495.17773 .
1409.0 0.0 9433.37402 .
1410.0 0.0 9372.30859 .
1430.0 0.0 9311.97754 .
1437.0 0.0 9252.37695 .
1439.0 0.0 9193.49707 .
1449.0 0.0 9135.33691 .
1456.0 0.0 9077.88965 .
1458.0 0.0 9021.15039 .
1464.0 0.0 8965.11230 .
1468.0 0.0 8909.77148 .
1466.0 0.0 8855.12305 .
1477.0 0.0 8801.16016 .
1477.0 0.0 8747.87988 .
1475.0 0.0 8695.27637 .
1491.0 0.0 8643.34375 .
1505.0 0.0 8592.07813 .
1512.0 0.0 8541.47461 .
1511.0 0.0 8491.52637 .
1523.0 0.0 8442.23047 .
1524.0 0.0 8393.58105 .
1528.0 0.0 8345.57324 .
1536.0 0.0 8298.20117 .
1555.0 0.0 8251.46191 .
1559.0 0.0 8205.35059 .
1565.0 0.0 8159.86084 .
1577.0 0.0 8114.98828 .
1593.0 0.0 8070.73047 .
1600.0 0.0 8027.07959 .
1608.0 0.0 7984.03223 .
1616.0 0.0 7941.58398 .
1626.0 0.0 7899.73047 .
1634.0 0.0 7858.46484 .
1642.0 0.0 7817.78613 .
1645.0 0.0 7777.68604 .
1661.0 0.0 7738.16309 .
1656.0 0.0 7699.21191 .
1665.0 0.0 7660.82764 .
1683.0 0.0 7623.00488 .
1694.0 0.0 7585.74072 .
1704.0 0.0 7549.02930 .
1709.0 0.0 7512.86865 .
1711.0 0.0 7477.25244 .
1719.0 0.0 7442.17529 .
1729.0 0.0 7407.63525 .
1739.0 0.0 7373.62793 .
1743.0 0.0 7340.14893 .
1759.0 0.0 7307.19189 .
1759.0 0.0 7274.75537 .
1767.0 0.0 7242.83203 .
1780.0 0.0 7211.42139 .
1794.0 0.0 7180.51758 .
1805.0 0.0 7150.11572 .
1821.0 0.0 7120.21289 .
1829.0 0.0 7090.80420 .
1841.0 0.0 7061.88672 .
1846.0 0.0 7033.45410 .
1851.0 0.0 7005.50635 .
1872.0 0.0 6978.03467 .
1890.0 0.0 6951.03857 .
1903.0 0.0 6924.51318 .
1910.0 0.0 6898.45410 .
1924.0 0.0 6872.85889 .
1934.0 0.0 6847.72168 .
1944.0 0.0 6823.04004 .
1953.0 0.0 6798.80908 .
1968.0 0.0 6775.02637 .
1987.0 0.0 6751.68652 .
1995.0 0.0 6728.78662 .
2018.0 0.0 6706.32471 .
2052.0 0.0 6684.29443 .
2078.0 0.0 6662.69238 .
2099.0 0.0 6641.51660 .
2118.0 0.0 6620.76221 .
2153.0 0.0 6600.42480 .
2181.0 0.0 6580.50342 .
2213.0 0.0 6560.99219 .
2260.0 0.0 6541.88867 .
2304.0 0.0 6523.18848 .
2354.0 0.0 6504.88818 .
2399.0 0.0 6486.98486 .
2446.0 0.0 6469.47510 .
2482.0 0.0 6452.35547 .
2518.0 0.0 6435.62109 .
2581.0 0.0 6419.27100 .
2632.0 0.0 6403.30029 .
2675.0 0.0 6387.70508 .
2716.0 0.0 6372.48340 .
2765.0 0.0 6357.63184 .
2820.0 0.0 6343.14697 .
2866.0 0.0 6329.02490 .
2905.0 0.0 6315.26172 .
2955.0 0.0 6301.85547 .
3003.0 0.0 6288.80273 .
3040.0 0.0 6276.10010 .
3081.0 0.0 6263.74365 .
3141.0 0.0 6251.73340 .
3198.0 0.0 6240.06250 .
3244.0 0.0 6228.72900 .
3295.0 0.0 6217.73047 .
3346.0 0.0 6207.06250 .
3405.0 0.0 6196.72412 .
3472.0 0.0 6186.71045 .
3541.0 0.0 6177.01855 .
3595.0 0.0 6167.64600 .
3650.0 0.0 6158.59082 .
3713.0 0.0 6149.84766 .
3769.0 0.0 6141.41650 .
3833.0 0.0 6133.29199 .
3896.0 0.0 6125.47217 .
3970.0 0.0 6117.95361 .
4032.0 0.0 6110.73486 .
4089.0 0.0 6103.81152 .
4155.0 0.0 6097.18115 .
4211.0 0.0 6090.84131 .
4259.0 0.0 6084.78857 .
4304.0 0.0 6079.02100 .
4351.0 0.0 6073.53613 .
4401.0 0.0 6068.32959 .
4442.0 0.0 6063.39990 .
4498.0 0.0 6058.74463 .
4549.0 0.0 6054.36084 .
4590.0 0.0 6050.24316 .
4646.0 0.0 6046.39307 .
4690.0 0.0 6042.80615 .
4738.0 0.0 6039.47998 .
4772.0 0.0 6036.41211 .
4798.0 0.0 6033.59961 .
4835.0 0.0 6031.03955 .
4865.0 0.0 6028.72949 .
4903.0 0.0 6026.66797 .
4927.0 0.0 6024.85107 .
4964.0 0.0 6023.27686 .
5007.0 0.0 6021.94336 .
5045.0 0.0 6020.84766 .
5079.0 0.0 6019.98828 .
5109.0 0.0 6019.35986 .
5147.0 0.0 6018.96436 .
5187.0 0.0 6018.79688 .
5215.0 0.0 6018.85400 .
5244.0 0.0 6019.13428 .
5272.0 0.0 6019.63672 .
5295.0 0.0 6020.35645 .
5318.0 0.0 6021.29395 .
5332.0 0.0 6022.44531 .
5361.0 0.0 6023.80957 .
5381.0 0.0 6025.38232 .
5411.0 0.0 6027.16309 .
5443.0 0.0 6029.14844 .
5458.0 0.0 6031.33691 .
5479.0 0.0 6033.72656 .
5498.0 0.0 6036.31348 .
5524.0 0.0 6039.09766 .
5551.0 0.0 6042.07568 .
5574.0 0.0 6045.24609 .
5598.0 0.0 6048.60645 .
5636.0 0.0 6052.15576 .
5663.0 0.0 6055.89014 .
5664.0 0.0 6059.80762 .
5670.0 0.0 6063.90771 .
5682.0 0.0 6068.18604 .
5694.0 0.0 6072.64258 .
5727.0 0.0 6077.27490 .
5750.0 0.0 6082.08057 .
5780.0 0.0 6087.05664 .
5794.0 0.0 6092.20410 .
5811.0 0.0 6097.51855 .
5830.0 0.0 6102.99756 .
5853.0 0.0 6108.64307 .
5872.0 0.0 6114.44873 .
5889.0 0.0 6120.41406 .
5905.0 0.0 6126.53809 .
5916.0 0.0 6132.81787 .
5941.0 0.0 6139.25146 .
5968.0 0.0 6145.83887 .
5977.0 0.0 6152.57520 .
6000.0 0.0 6159.46240 .
6028.0 0.0 6166.49512 .
6044.0 0.0 6173.67383 .
6061.0 0.0 6180.99414 .
6083.0 0.0 6188.45752 .
6099.0 0.0001640 6196.06055 6196.50195
6114.0 0.0001636 6203.80225 6204.22803
6140.0 0.0001629 6211.68018 6212.09180
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loop_
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1 PubChem 139127182
